N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide

C15H23NO4S2 — CID 7452405

IUPACN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
SMILESCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S2/c1-3-4-10-16(14-9-11-21(17,18)12-14)22(19,20)15-7-5-13(2)6-8-15/h5-8,14H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyJIINOMOOPDSPQZ-CQSZACIVSA-N
MW345.49 g/mol
LogP1.97
Rot. Bonds6

About N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 7452405) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
PubChem CID7452405
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC NameN-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
SMILESCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S2/c1-3-4-10-16(14-9-11-21(17,18)12-14)22(19,20)15-7-5-13(2)6-8-15/h5-8,14H,3-4,9-12H2,1-2H3/t14-/m1/s1
InChIKeyJIINOMOOPDSPQZ-CQSZACIVSA-N
XLogP1.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 129370560
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46300359
N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 60751133

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide (CID 7452405) is N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide is CCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is JIINOMOOPDSPQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-3-4-10-16(14-9-11-21(17,18)12-14)22(19,20)15-7-5-13(2)6-8-15/h5-8,14H,3-4,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide?
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 345.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 7452405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).